A Comment on the Computed Performance of Hexanitrogen C 2 h ‐N 6 as an Explosive

Although N 6 is not stable at ambient temperature and pressure, the detonation performance (velocity, pressure, and heat of detonation) of molecular N 6 was investigated using quantum chemical calculations and results from thermochemical calculations. It could be shown that on paper at least, N 6 in the condensed phase (liquid or gas) at extremely low temperatures (at or below −196°C) should show superior energetic performance compared to TNT under ambient conditions, but inferior energetic performance to that of β ‐HMX, TKX‐50, and ε ‐CL‐20 under ambient conditions. The thermal instability of diazide, N 6 , means that direct comparison of the energetic performance of N 6 , TNT, β ‐HMX, and ε‐CL‐20 under ambient conditions is not very useful or appropriate. Since secondary explosives used in current, real‐life applications must fulfill stringent property requirements, including a thermal stability of 150°C or higher, the diazide, N 6 molecule, would clearly not fulfill this requirement. Therefore, any discussion of the properties of N 6 or comparisons involving N 6 discussed in this work should bear this in mind.